2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate

C11H19NO3 — CID 134301739

IUPAC2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C(=O)OCCN=C=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)10(9(3)4)11(14)15-6-5-12-7-13/h8-10H,5-6H2,1-4H3
InChIKeyAQLDYVUCTATXKB-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.79
Rot. Bonds6

About 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate

2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate (PubChem CID 134301739) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
PubChem CID134301739
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C(=O)OCCN=C=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-8(2)10(9(3)4)11(14)15-6-5-12-7-13/h8-10H,5-6H2,1-4H3
InChIKeyAQLDYVUCTATXKB-UHFFFAOYSA-N
XLogP1.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate (CID 134301739) is 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate is CC(C)C(C(=O)OCCN=C=O)C(C)C.
What is the InChIKey of 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate?
The InChIKey is AQLDYVUCTATXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)10(9(3)4)11(14)15-6-5-12-7-13/h8-10H,5-6H2,1-4H3.
What are the key properties of 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate?
2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate has a molecular weight of 213.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 134301739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).